[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate

C18H17ClFNO3 — CID 71823523

IUPAC[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate
SMILESCC(C)c1cccc(NC(=O)COC(=O)c2cc(F)ccc2Cl)c1
InChIInChI=1S/C18H17ClFNO3/c1-11(2)12-4-3-5-14(8-12)21-17(22)10-24-18(23)15-9-13(20)6-7-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyHFLUMVGOYXHABH-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.40
Rot. Bonds5

About [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate

[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate (PubChem CID 71823523) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate
PubChem CID71823523
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate
SMILESCC(C)c1cccc(NC(=O)COC(=O)c2cc(F)ccc2Cl)c1
InChIInChI=1S/C18H17ClFNO3/c1-11(2)12-4-3-5-14(8-12)21-17(22)10-24-18(23)15-9-13(20)6-7-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyHFLUMVGOYXHABH-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
[2-(3-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
2-(2-chlorophenoxy)-N-(3-propan-2-ylphenyl)acetamide
CID 9293522
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
propyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3400030
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate?
The IUPAC name of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate (CID 71823523) is [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate is CC(C)c1cccc(NC(=O)COC(=O)c2cc(F)ccc2Cl)c1.
What is the InChIKey of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate?
The InChIKey is HFLUMVGOYXHABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-11(2)12-4-3-5-14(8-12)21-17(22)10-24-18(23)15-9-13(20)6-7-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate?
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate is sourced from PubChem (CID 71823523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).